(1S,6R)-9-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 675161
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(nc2[nH]ccc2cc1)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H16N4O/c19-13-7-10-2-3-11(8-16-13)18(10)12-4-1-9-5-6-15-14(9)17-12/h1,4-6,10-11H,2-3,7-8H2,(H,15,17)(H,16,19)/t10-,11+/m1/s1
• InChIKey: DEDWVAZDKJZJLA-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(1H-pyrrolo[2,3-b]pyridin-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91811687
• LogD (pH = 7.4): 1.3978229
• Log P: 1.409835
• Molar Refractivity: 72.0976 cm^3
• Polarizability: 27.75035 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: -0.68
• LOG S: -1.8
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1